644210 Wcorina 10100417263D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 85 89 0 1 0 0 0 0 0999 V2000 -0.6783 -7.1682 -2.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 -5.0017 -3.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 -2.5722 -1.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 0.6783 0.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 -1.3171 0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 -0.4763 -9.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 -5.9725 -4.9993 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 -5.1004 -2.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 -3.9007 -4.3084 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 -2.7671 0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1867 -6.6559 -4.2592 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1504 -6.1594 -4.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -6.2494 -6.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -6.1847 -6.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -6.2186 -7.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 -6.3278 -2.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 -5.1311 -4.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 -4.3509 -5.1869 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3884 -6.1704 -6.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -4.7815 -0.9241 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0790 -6.2274 -8.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 -3.1354 -5.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -5.2307 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -6.1830 -8.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -6.2094 -9.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -3.2944 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 -2.4242 -6.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 -6.7321 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -1.3215 0.6484 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2161 -1.0404 1.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2144 -1.4201 -6.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 -2.7729 -8.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 -7.3309 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -7.5104 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 -1.6033 1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -0.6536 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1076 -0.7664 -7.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 -2.1222 -8.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -8.7082 -1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 -8.8877 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1969 -1.1180 -8.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -9.4867 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 -2.9007 2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 -0.8203 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 -3.4170 2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9415 -1.3367 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 -2.6358 1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 -7.7333 -4.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 -5.1386 -4.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9502 -6.7997 -4.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 -7.2338 -6.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -5.4938 -6.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 -4.9867 -5.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 -5.2997 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2955 -6.1489 -6.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -4.4282 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 -6.2490 -9.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -2.4557 -5.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 -3.4635 -6.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -4.7809 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -4.9145 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 -6.1723 -8.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3584 -6.2155 -10.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 -4.6862 -3.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 -3.3092 -3.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -3.3448 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -0.9294 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6613 -1.5092 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 0.0359 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 -1.1470 -5.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 -3.5545 -8.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 -6.7227 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 -7.0424 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7361 0.0176 -6.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4493 -2.3947 -9.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 -9.1761 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -9.4957 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 -10.5628 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 -3.5110 2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 0.1949 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 1.0613 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3153 -4.4309 2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7592 -0.7249 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1780 -3.0393 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7086 0.3063 -9.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 26 2 0 0 0 0 4 36 1 0 0 0 0 4 81 1 0 0 0 0 5 36 2 0 0 0 0 6 41 1 0 0 0 0 6 85 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 16 1 0 0 0 0 20 8 1 0 0 0 0 8 56 1 0 0 0 0 18 9 1 0 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 10 26 1 0 0 0 0 29 10 1 0 0 0 0 10 66 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 48 1 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 15 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 21 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 53 1 0 0 0 0 19 24 1 0 0 0 0 19 55 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 22 27 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 28 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 2 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 29 67 1 0 0 0 0 30 35 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 37 1 0 0 0 0 31 70 1 0 0 0 0 32 38 2 0 0 0 0 32 71 1 0 0 0 0 33 39 1 0 0 0 0 33 72 1 0 0 0 0 34 40 2 0 0 0 0 34 73 1 0 0 0 0 35 43 2 0 0 0 0 35 44 1 0 0 0 0 37 41 2 0 0 0 0 37 74 1 0 0 0 0 38 41 1 0 0 0 0 38 75 1 0 0 0 0 39 42 2 0 0 0 0 39 76 1 0 0 0 0 40 42 1 0 0 0 0 40 77 1 0 0 0 0 42 78 1 0 0 0 0 43 45 1 0 0 0 0 43 79 1 0 0 0 0 44 46 2 0 0 0 0 44 80 1 0 0 0 0 45 47 2 0 0 0 0 45 82 1 0 0 0 0 46 47 1 0 0 0 0 46 83 1 0 0 0 0 47 84 1 0 0 0 0 M END > 644210 > 1 > 1050 > 7 > 5 > 12 > AAADcfB/uAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAACxVAAAHgAQCAAADCzBmAQwDoPAAgCIAiHSGACCAAAgIAAIiIGODIgKZjKCkTOUcAhk1hGYmAeYyKCOoAAAAAAQAABAAAAAACAAAAAAAAAAAA== > (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid > (2S)-2-[[(2S)-2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-phenylpropanoic acid > (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid > (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid > (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propionic acid > InChI=1S/C37H38N4O6/c38-30(19-26-15-17-29(42)18-16-26)36(45)41-23-28-14-8-7-13-27(28)22-33(41)35(44)39-31(20-24-9-3-1-4-10-24)34(43)40-32(37(46)47)21-25-11-5-2-6-12-25/h1-18,30-33,42H,19-23,38H2,(H,39,44)(H,40,43)(H,46,47)/t30-,31-,32-,33-/m0/s1 > JYOUATXRHWNDDW-YRCZKMHPSA-N > 2 > 634.279135 > C37H38N4O6 > 634.72082 > C1C(N(CC2=CC=CC=C21)C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=CC=C5)C(=O)O > C1[C@H](N(CC2=CC=CC=C21)C(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O > 162 > 634.279135 > 0 > 47 > 4 > 0 > 0 > 0 > 0 > 1 > 8 > 1 5 255 > 29 10 6 11 16 6 14 15 8 14 19 8 15 21 8 19 24 8 21 25 8 24 25 8 27 31 8 27 32 8 28 33 8 28 34 8 31 37 8 32 38 8 33 39 8 34 40 8 35 43 8 35 44 8 37 41 8 38 41 8 39 42 8 40 42 8 43 45 8 44 46 8 45 47 8 46 47 8 20 8 5 18 9 5 $$$$